Do intelligent configuration search techniques outperform random search for large molecules

We compare three global configuration search methods on a scalable model problem to measure relative performance over a range of molecule sizes. Our model problem is a 2-D polymer composed of atoms connected by rigid rods in which all pairs of atoms interact via Lennard-Jones potentials. The global minimum energy can be calculated analytically. The search methods are all hybrids combining a global sampling algorithm with a local refinement technique. The sampling methods are simulated annealing (SA), genetic algorithms (GA), and random search. Each of these uses a conjugate gradient (CG) routine to perform the local refinement